CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS cis	¹A^'
1	2	no	C1 gauche	¹A

Conformer 1 (CS cis)

Jump to S1C2

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-214.241647
Energy at 298.15K
HF Energy	-214.241647
Nuclear repulsion energy	114.320157

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3544	3163	0.20	32.51	0.69	0.82
2	A'	3440	3070	1.58	56.85	0.28	0.43
3	A'	3389	3025	15.20	27.33	0.15	0.25
4	A'	3194	2851	12.98	64.80	0.12	0.21
5	A'	1851	1652	1.39	5.77	0.08	0.15
6	A'	1652	1474	0.89	19.22	0.71	0.83
7	A'	1545	1379	1.17	10.81	0.57	0.73
8	A'	1494	1334	21.04	9.23	0.58	0.73
9	A'	1391	1241	1.56	16.96	0.56	0.72
10	A'	1225	1093	10.00	2.27	0.75	0.85
11	A'	1078	962	6.11	5.00	0.73	0.85
12	A'	935	834	1.78	5.01	0.23	0.37
13	A'	604	539	0.71	1.65	0.75	0.85
14	A'	227	203	0.51	0.86	0.52	0.68
15	A"	3278	2925	12.21	50.69	0.75	0.86
16	A"	1313	1171	1.00	9.06	0.75	0.86
17	A"	1103	984	8.68	0.15	0.75	0.86
18	A"	1083	966	0.70	0.48	0.75	0.86
19	A"	1001	893	19.65	0.11	0.75	0.86
20	A"	577	515	5.31	6.25	0.75	0.86
21	A"	136	121	0.74	2.81	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17029.7 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 15197.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/STO-3G

A	B	C
0.55674	0.19264	0.14718

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.984	0.000
C2	-0.964	0.233	0.000
C3	-0.536	1.496	0.000
F4	1.351	-0.588	0.000
H5	-1.224	2.350	0.000
H6	0.538	1.723	0.000
H7	-2.035	-0.016	0.000
H8	-0.220	-1.618	0.898
H9	-0.220	-1.618	-0.898

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5521	2.5376	1.4079	3.5513	2.7600	2.2537	1.1214	1.1214
C2	1.5521		1.3342	2.4562	2.1331	2.1156	1.1002	2.1878	2.1878
C3	2.5376	1.3342		2.8120	1.0960	1.0974	2.1299	3.2570	3.2570
F4	1.4079	2.4562	2.8120		3.9067	2.4503	3.4346	2.0822	2.0822
H5	3.5513	2.1331	1.0960	3.9067		1.8696	2.5016	4.1906	4.1906
H6	2.7600	2.1156	1.0974	2.4503	1.8696		3.1059	3.5419	3.5419
H7	2.2537	1.1002	2.1299	3.4346	2.5016	3.1059		2.5826	2.5826
H8	1.1214	2.1878	3.2570	2.0822	4.1906	3.5419	2.5826		1.7967
H9	1.1214	2.1878	3.2570	2.0822	4.1906	3.5419	2.5826	1.7967

picture of Allyl Fluoride state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.915	C1	C2	H7	115.306
C2	C1	F4	112.062	C2	C1	H8	108.763
C2	C1	H9	108.763	C2	C3	H5	122.444
C2	C3	H6	120.621	C3	C2	H7	121.780
F4	C1	H8	110.303	F4	C1	H9	110.303
H5	C3	H6	116.934

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.034
2	C	-0.084
3	C	-0.164
4	F	-0.100
5	H	0.078
6	H	0.081
7	H	0.076
8	H	0.073
9	H	0.073

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.840	-0.376	0.000	0.920
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.170	0.656	0.000
y	0.656	-20.529	0.000
z	0.000	0.000	-22.558

Traceless
	x	y	z
x	-0.627	0.656	0.000
y	0.656	1.835	0.000
z	0.000	0.000	-1.208

Polar
3z²-r²	-2.416
x²-y²	-1.641
xy	0.656
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	2.751	0.195	0.000
y	0.195	3.941	0.000
z	0.000	0.000	1.244

<r²> (average value of r²) Å²

<r²>	81.368
(<r²>)^1/2	9.020

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-214.241079
Energy at 298.15K
HF Energy	-214.241079
Nuclear repulsion energy	111.938866

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3538	3157	0.04	35.06	0.71	0.83
2	A	3441	3071	2.12	51.01	0.27	0.43
3	A	3387	3023	13.35	31.22	0.14	0.24
4	A	3309	2953	10.86	34.17	0.75	0.86
5	A	3208	2862	14.29	49.13	0.15	0.27
6	A	1844	1646	0.18	7.49	0.10	0.18
7	A	1647	1470	0.33	13.18	0.75	0.86
8	A	1573	1404	4.90	12.23	0.47	0.64
9	A	1480	1321	19.85	6.30	0.72	0.84
10	A	1399	1249	3.13	15.26	0.57	0.72
11	A	1327	1184	3.65	15.50	0.74	0.85
12	A	1214	1084	0.76	2.76	0.59	0.74
13	A	1181	1054	16.74	4.01	0.54	0.70
14	A	1104	985	9.17	0.43	0.73	0.84
15	A	1014	905	3.48	0.43	0.48	0.65
16	A	1006	898	15.56	0.29	0.38	0.55
17	A	964	860	5.26	2.88	0.21	0.35
18	A	678	605	4.59	4.27	0.59	0.74
19	A	421	376	0.33	2.23	0.50	0.67
20	A	332	296	2.23	3.30	0.75	0.86
21	A	89	79	0.21	3.45	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17079.2 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 15241.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/STO-3G

A	B	C
0.87084	0.13602	0.13309

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.639	0.415	0.350
C2	0.685	-0.384	0.272
C3	1.819	0.104	-0.240
F4	-1.672	-0.221	-0.379
H5	2.742	-0.488	-0.279
H6	1.881	1.125	-0.638
H7	0.643	-1.412	0.663
H8	-0.946	0.512	1.423
H9	-0.466	1.447	-0.044

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5491	2.5468	1.4151	3.5556	2.7982	2.2540	1.1208	1.1177
C2	1.5491		1.3361	2.4505	2.1316	2.1295	1.1003	2.1887	2.1860
C3	2.5468	1.3361		3.5082	1.0970	1.0975	2.1203	3.2522	2.6574
F4	1.4151	2.4505	3.5082		4.4225	3.8079	2.8033	2.0771	2.0856
H5	3.5556	2.1316	1.0970	4.4225		1.8627	2.4794	4.1830	3.7533
H6	2.7982	2.1295	1.0975	3.8079	1.8627		3.1081	3.5517	2.4422
H7	2.2540	1.1003	2.1203	2.8033	2.4794	3.1081		2.6087	3.1468
H8	1.1208	2.1887	3.2522	2.0771	4.1830	3.5517	2.6087		1.8047
H9	1.1177	2.1860	2.6574	2.0856	3.7533	2.4422	3.1468	1.8047

picture of Allyl Fluoride state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.779	C1	C2	H7	115.548
C2	C1	F4	111.440	C2	C1	H8	109.071
C2	C1	H9	109.038	C2	C3	H5	122.041
C2	C3	H6	121.792	C3	C2	H7	120.670
F4	C1	H8	109.436	F4	C1	H9	110.314
H5	C3	H6	116.165

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.037
2	C	-0.083
3	C	-0.157
4	F	-0.100
5	H	0.080
6	H	0.076
7	H	0.078
8	H	0.072
9	H	0.072

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.652	0.384	0.488	0.900
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.693	-0.547	-1.043
y	-0.547	-20.941	-0.571
z	-1.043	-0.571	-22.285

Traceless
	x	y	z
x	-1.080	-0.547	-1.043
y	-0.547	1.547	-0.571
z	-1.043	-0.571	-0.467

Polar
3z²-r²	-0.934
x²-y²	-1.752
xy	-0.547
xz	-1.043
yz	-0.571

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	3.905	0.239	-0.615
y	0.239	2.426	-0.401
z	-0.615	-0.401	1.706

<r²> (average value of r²) Å²

<r²>	90.616
(<r²>)^1/2	9.519

All results from a given calculation for CH₂CHCH₂F (Allyl Fluoride)

using model chemistry: B3LYP/STO-3G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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All results from a given calculation for CH2CHCH2F (Allyl Fluoride)

using model chemistry: B3LYP/STO-3G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

All results from a given calculation for CH₂CHCH₂F (Allyl Fluoride)